2-(diaminomethylideneamino)propanoic acid;hydrate

C4H11N3O3 — CID 141309019

IUPAC2-(diaminomethylideneamino)propanoic acid;hydrate
SMILESCC(N=C(N)N)C(=O)O.O
InChIInChI=1S/C4H9N3O2.H2O/c1-2(3(8)9)7-4(5)6;/h2H,1H3,(H,8,9)(H4,5,6,7);1H2
InChIKeyCRJCAIHLHQJERH-UHFFFAOYSA-N
MW149.15 g/mol
LogP-2.09
Rot. Bonds2

About 2-(diaminomethylideneamino)propanoic acid;hydrate

2-(diaminomethylideneamino)propanoic acid;hydrate (PubChem CID 141309019) has the molecular formula C4H11N3O3 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)propanoic acid;hydrate.

Molecular Properties

Compound Name2-(diaminomethylideneamino)propanoic acid;hydrate
PubChem CID141309019
Molecular FormulaC4H11N3O3
Molecular Weight149.15 g/mol
Exact Mass149.08
IUPAC Name2-(diaminomethylideneamino)propanoic acid;hydrate
SMILESCC(N=C(N)N)C(=O)O.O
InChIInChI=1S/C4H9N3O2.H2O/c1-2(3(8)9)7-4(5)6;/h2H,1H3,(H,8,9)(H4,5,6,7);1H2
InChIKeyCRJCAIHLHQJERH-UHFFFAOYSA-N
XLogP-2.09
TPSA133.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-2.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)propanoic acid;hydrate?
The IUPAC name of 2-(diaminomethylideneamino)propanoic acid;hydrate (CID 141309019) is 2-(diaminomethylideneamino)propanoic acid;hydrate.
What is the SMILES notation for 2-(diaminomethylideneamino)propanoic acid;hydrate?
The canonical SMILES for 2-(diaminomethylideneamino)propanoic acid;hydrate is CC(N=C(N)N)C(=O)O.O.
What is the InChIKey of 2-(diaminomethylideneamino)propanoic acid;hydrate?
The InChIKey is CRJCAIHLHQJERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O2.H2O/c1-2(3(8)9)7-4(5)6;/h2H,1H3,(H,8,9)(H4,5,6,7);1H2.
What are the key properties of 2-(diaminomethylideneamino)propanoic acid;hydrate?
2-(diaminomethylideneamino)propanoic acid;hydrate has a molecular weight of 149.15 g/mol, XLogP of -2.09, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)propanoic acid;hydrate is sourced from PubChem (CID 141309019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).